- InChI
- InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
- InChI Key
- RYYVLZVUVIJVGH-UHFFFAOYSA-N
- Formula
- C8H10N4O2
- SMILES
- Cn1c(=O)c2c(ncn2C)n(C)c1=O
- Molecular Weight1
- 194.19
- CAS
- 58-08-2
- Other Names
-
- 1,3,7-trimethyl-2,6-dioxopurine
- 1,3,7-trimethylxanthine
- 1H-purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-
- 3,7-DIHDRO-1,3,7-TRIMETHYL-1H-PURINE-2,6-DIONE
- 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione (Cafeine)
- 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
- GUARANINE
- METHYLTHEOBROMINE
- ω : Acentric Factor.
- Cp,solid : Solid phase heat capacity (J/mol×K).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Psub : Sublimation pressure (kPa).
- Inp : Non-polar retention indices.
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry.
Do not hesitate to contact us for your projects.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 1.1978 | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value | |
| ΔfusH° | [3.43; 21.90] | kJ/mol |
|
| ΔfusH° | 21.90 | kJ/mol | Thermochemical study of two anhydrous polymorphs of caffeine |
| ΔfusH° | 3.43 | kJ/mol | The standard molar enthalpy of formation, molar heat capacities, and thermal stability of anhydrous caffeine |
| IE | [7.95; 8.50] | eV |
|
| IE | 7.95 | eV | NIST |
| IE | 8.50 | eV | NIST |
| log10WS | [-1.03; -0.88] |
|
|
| log10WS | -1.03 | Aq. Solubility Prediction | |
| log10WS | -0.88 | Estimated Solubility | |
| log10WS | -0.95 | Rytting (2005) | |
| logPoct/wat | -1.029 | Crippen Calculated Property | |
| McVol | 136.320 | ml/mol | McGowan Calculated Property |
| Pc | 4160.40 | kPa | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Inp | [306.60; 1850.00] |
|
|
| Inp | 1840.00 | NIST | |
| Inp | 1797.00 | NIST | |
| Inp | 1803.00 | NIST | |
| Inp | 1809.00 | NIST | |
| Inp | 1824.00 | NIST | |
| Inp | 1832.00 | NIST | |
| Inp | 1840.00 | NIST | |
| Inp | 1818.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1805.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1796.00 | NIST | |
| Inp | 1833.00 | NIST | |
| Inp | 1820.00 | NIST | |
| Inp | 1796.00 | NIST | |
| Inp | 1780.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1802.00 | NIST | |
| Inp | 1830.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1760.00 | NIST | |
| Inp | 1811.00 | NIST | |
| Inp | 1769.00 | NIST | |
| Inp | 1830.00 | NIST | |
| Inp | 1835.00 | NIST | |
| Inp | 1796.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1805.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1813.00 | NIST | |
| Inp | 1813.00 | NIST | |
| Inp | 1815.00 | NIST | |
| Inp | 1815.00 | NIST | |
| Inp | 1807.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1813.00 | NIST | |
| Inp | 1813.00 | NIST | |
| Inp | 1815.00 | NIST | |
| Inp | 1815.00 | NIST | |
| Inp | 1818.00 | NIST | |
| Inp | 1830.00 | NIST | |
| Inp | 1798.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1802.00 | NIST | |
| Inp | 1805.00 | NIST | |
| Inp | 1805.00 | NIST | |
| Inp | 1805.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1850.00 | NIST | |
| Inp | 1768.00 | NIST | |
| Inp | 1764.00 | NIST | |
| Inp | 1848.00 | NIST | |
| Inp | 1768.00 | NIST | |
| Inp | 1775.00 | NIST | |
| Inp | 1778.00 | NIST | |
| Inp | 1761.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1768.00 | NIST | |
| Inp | 1838.00 | NIST | |
| Inp | 1809.00 | NIST | |
| Inp | 1775.00 | NIST | |
| Inp | 1789.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1806.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1789.00 | NIST | |
| Inp | 1772.00 | NIST | |
| Inp | 1836.00 | NIST | |
| Inp | 1842.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1774.00 | NIST | |
| Inp | 1779.00 | NIST | |
| Inp | 1784.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1776.00 | NIST | |
| Inp | 1775.00 | NIST | |
| Inp | 1768.00 | NIST | |
| Inp | 1764.00 | NIST | |
| Inp | 1815.00 | NIST | |
| Inp | 1797.00 | NIST | |
| Inp | 1797.00 | NIST | |
| Inp | 1790.00 | NIST | |
| Inp | 1790.00 | NIST | |
| Inp | 1841.00 | NIST | |
| Inp | 1837.00 | NIST | |
| Inp | 1760.00 | NIST | |
| Inp | 1771.00 | NIST | |
| Inp | 1820.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1775.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1776.00 | NIST | |
| Inp | 1777.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1801.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | Outlier 306.60 | NIST | |
| Inp | 1760.00 | NIST | |
| Inp | 1796.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1815.00 | NIST | |
| Inp | 1813.00 | NIST | |
| Inp | 1798.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1768.00 | NIST | |
| Inp | 1830.00 | NIST | |
| Inp | 1840.00 | NIST | |
| Inp | 1832.00 | NIST | |
| Inp | 1805.00 | NIST | |
| Inp | 1820.00 | NIST | |
| Inp | 1841.00 | NIST | |
| Tc | 850.00 | K | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Tfus | [505.40; 511.15] | K |
|
| Tfus | 510.15 | K | Thermodynamic modeling studies of aqueous solubility of caffeine, gallic acid and their cocrystal in the temperature range of 303 K-363 K |
| Tfus | Outlier 505.40 | K | Solubility of high-value compounds in ethyl lactate: Measurements and modelling |
| Tfus | 508.75 | K | DSC study and phase diagrams calculation of binary systems of paracetamol |
| Tfus | 509.35 | K | Artificial neural networks as a supporting tool for compatibility study based on thermogravimetric data |
| Tfus | 509.07 | K | Measurement and Correlation of Solubility of Theobromine, Theophylline, and Caffeine in Water and Organic Solvents at Various Temperatures |
| Tfus | 511.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 510.40 | K | Aq. Solubility Prediction |
| Tfus | 509.30 ± 0.10 | K | NIST |
| Tfus | 508.00 ± 1.00 | K | NIST |
| Ttriple | 508.30 ± 1.50 | K | NIST |
Cheméo can also estimate Normal Boiling Point Temperature, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
Similar Compounds
Find more compounds similar to caffeine.
Mixtures
- caffeine + LACTIC ACID, ETHYL ESTER + Water
- Acetaminophen + caffeine
- caffeine + Water
- sodium chloride + caffeine + Water
- Ethanol + caffeine
- caffeine + Methyl Alcohol
- 1-Propanol + caffeine
- caffeine + Ethyl Acetate
- caffeine + Acetone
- Magnesium chloride + caffeine + Water
- Carbon dioxide + caffeine
- 4-Aminobutanoic acid + caffeine + Water
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
- Crippen Method
- Thermodynamic modeling studies of aqueous solubility of caffeine, gallic acid and their cocrystal in the temperature range of 303 K-363 K
- Thermochemical study of two anhydrous polymorphs of caffeine
- The standard molar enthalpy of formation, molar heat capacities, and thermal stability of anhydrous caffeine
- Thermodynamic properties of caffeine: Reconciliation of available experimental data
- Apparent molar volumes and viscosity B-coefficients of caffeine in aqueous thorium nitrate solutions at T = (298.15, 308.15, and 318.15) K
- Solubility of high-value compounds in ethyl lactate: Measurements and modelling
- Equilibrium partitioning of drug molecules between aqueous and amino acid ester-based ionic liquids
- Solubility of high-value compounds in environmentally friendly solvents liquid poly(ethylene glycol) and ionic liquids: Experimental study and thermodynamic analysis
- DSC study and phase diagrams calculation of binary systems of paracetamol
- Artificial neural networks as a supporting tool for compatibility study based on thermogravimetric data
- Fast scanning calorimetry: Sublimation thermodynamics of low volatile and thermally unstable compounds
- Volumetric, Viscometric and Spectroscopic Approach to Study the Solvation Behavior of Xanthine Drugs in Aqueous Solutions of NaCl at T = 288.15 318.15 K and at p = 101.325 kPa
- Measurement and Correlation of Solubility of Theobromine, Theophylline, and Caffeine in Water and Organic Solvents at Various Temperatures
- Volumetric, Viscometric, and 1H NMR Studies on Caffeine, Theophylline, and Theobromine in Aqueous Solutions of MgCl2 at Temperatures T = (288.15 to 318.15) K and at Pressure p = 101.3 kPa
- Solubility of Azoxystrobin and Benflumetol in Compressed CO2-Measured by the Static Precise Mass Measuring Method
- Effect of Caffeine on the Physicochemical Properties of Neurotransmitter GABA: Thermodynamic and Theoretical Approach
- KDB
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- Aqueous and cosolvent solubility data for drug-like organic compounds
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
Take the time to validate and double check the source of the data.
Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
These property values are available through the Cheméo API. A free account gives you an access key.